(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol

C54H52N6O6 — CID 21145682

IUPAC(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)C(N3CCOCC3)[C@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H52N6O6/c1-63-43-27-23-39(24-28-43)53(37-15-7-3-8-16-37,38-17-9-4-10-18-38)49(62)48-46(59-31-33-65-34-32-59)47(61)52(66-48)60-36-57-45-50(55-35-56-51(45)60)58-54(40-19-11-5-12-20-40,41-21-13-6-14-22-41)42-25-29-44(64-2)30-26-42/h3-30,35-36,46-49,52,61-62H,31-34H2,1-2H3,(H,55,56,58)/t46?,47-,48+,49?,52-/m1/s1
InChIKeyXIRMDOVEZMMRPI-PNZOEYLCSA-N
MW881.05 g/mol
LogP7.60
Rot. Bonds14

About (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol

(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol (PubChem CID 21145682) has the molecular formula C54H52N6O6 and a molecular weight of 881.05 g/mol. Its IUPAC name is (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
PubChem CID21145682
Molecular FormulaC54H52N6O6
Molecular Weight881.05 g/mol
Exact Mass880.39
IUPAC Name(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)C(N3CCOCC3)[C@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H52N6O6/c1-63-43-27-23-39(24-28-43)53(37-15-7-3-8-16-37,38-17-9-4-10-18-38)49(62)48-46(59-31-33-65-34-32-59)47(61)52(66-48)60-36-57-45-50(55-35-56-51(45)60)58-54(40-19-11-5-12-20-40,41-21-13-6-14-22-41)42-25-29-44(64-2)30-26-42/h3-30,35-36,46-49,52,61-62H,31-34H2,1-2H3,(H,55,56,58)/t46?,47-,48+,49?,52-/m1/s1
InChIKeyXIRMDOVEZMMRPI-PNZOEYLCSA-N
XLogP7.60
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.05
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 57300392
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-3-yl] methanesulfonate
CID 101029588
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
N-[bis(4-methoxyphenyl)-phenylmethyl]-9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-dimethoxyphosphorylethenyl]oxolan-2-yl]purin-6-amine
CID 59637401
N-[9-[(2R,3S,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]-2,2-dimethylpropanamide
CID 54145841

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol (CID 21145682) is (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol is COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](C(O)C(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)C(N3CCOCC3)[C@H]2O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol?
The InChIKey is XIRMDOVEZMMRPI-PNZOEYLCSA-N. The full InChI is InChI=1S/C54H52N6O6/c1-63-43-27-23-39(24-28-43)53(37-15-7-3-8-16-37,38-17-9-4-10-18-38)49(62)48-46(59-31-33-65-34-32-59)47(61)52(66-48)60-36-57-45-50(55-35-56-51(45)60)58-54(40-19-11-5-12-20-40,41-21-13-6-14-22-41)42-25-29-44(64-2)30-26-42/h3-30,35-36,46-49,52,61-62H,31-34H2,1-2H3,(H,55,56,58)/t46?,47-,48+,49?,52-/m1/s1.
What are the key properties of (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol?
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol has a molecular weight of 881.05 g/mol, XLogP of 7.60, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol is sourced from PubChem (CID 21145682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).